5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide

C13H12N4O3S — CID 137001413

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide
SMILESN/C(=N/O)c1cnc(Sc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H12N4O3S/c14-13(17-18)9-6-16-12(7-15-9)21-8-1-2-10-11(5-8)20-4-3-19-10/h1-2,5-7,18H,3-4H2,(H2,14,17)
InChIKeyUNYASXDDJVDBIN-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.49
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide (PubChem CID 137001413) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide
PubChem CID137001413
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide
SMILESN/C(=N/O)c1cnc(Sc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C13H12N4O3S/c14-13(17-18)9-6-16-12(7-15-9)21-8-1-2-10-11(5-8)20-4-3-19-10/h1-2,5-7,18H,3-4H2,(H2,14,17)
InChIKeyUNYASXDDJVDBIN-UHFFFAOYSA-N
XLogP1.49
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
CID 115478465
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 115479600
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
2-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113221068
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
N'-hydroxy-5-(oxolan-2-ylmethylsulfanyl)pyrazine-2-carboximidamide
CID 136955362
2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidin-4-amine
CID 115479558

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide (CID 137001413) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide is N/C(=N/O)c1cnc(Sc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide?
The InChIKey is UNYASXDDJVDBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c14-13(17-18)9-6-16-12(7-15-9)21-8-1-2-10-11(5-8)20-4-3-19-10/h1-2,5-7,18H,3-4H2,(H2,14,17).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide has a molecular weight of 304.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide is sourced from PubChem (CID 137001413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).